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Information card for entry 2240937
Preview
| Coordinates | 2240937.cif |
|---|---|
| Structure factors | 2240937.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-2,4,6-Tris(2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-yl)cyclotriboroxane |
|---|---|
| Formula | C48 H75 B3 Cl6 O3 |
| Calculated formula | C48 H75 B3 Cl6 O3 |
| SMILES | [C@@]123C([C@@]1(CCCC([C@H]2[C@@H]([C@H](CC3)C)B1OB(OB(O1)[C@H]1[C@H]2[C@@]3(C([C@@]3(CCCC2(C)C)C)(Cl)Cl)CC[C@@H]1C)[C@H]1[C@H]2[C@@]3(C([C@@]3(CCCC2(C)C)C)(Cl)Cl)CC[C@@H]1C)(C)C)C)(Cl)Cl |
| Title of publication | Crystal structure of (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-2,4,6-tris(2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-yl)cyclotriboroxane |
| Authors of publication | Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 941 - 943 |
| a | 8.824 ± 0.0002 Å |
| b | 21.134 ± 0.0004 Å |
| c | 26.662 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4972.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240937.cif 2240937.hkl |
| 152271 | 2015-07-18 | cif/ hkl/ Adding structures of 2240937 via cif-deposit CGI script. |
2240937.cif 2240937.hkl |
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Users of the data should acknowledge the original authors of the
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